Gaussian 09 GINC-KIMIK2020 CBGUSER 000262056 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.18079999999992 0 1 AuxInfo=1/0/N:11,12,13,7,6,8,9,10,14,5,3,4,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:25SO1N2NNCCC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;;;s6;s7;s3s6;s1s8s9;s6;s8;s1s12;s2s4s5;s6;s7;s7;s11;s11;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5860.inp" -scrdir="/scratch/" chk=000262056.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 11 11 11 12 12 13 10 13 14 4 9 14 23 14 24 25 7 9 11 15 8 16 17 10 12 10 18 19 20 13 21 22 1.7096 1.7411 1.2086 1.3775 1.2986 1.4402 1.0288 1.4248 1.0162 1.0085 1.5684 1.547 1.524 1.1138 1.4949 1.1047 1.1043 1.3855 1.4278 1.4539 1.0948 1.0998 1.0967 1.3706 1.0798 1.0765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 10 4 3 3 14 14 14 24 7 7 7 9 9 11 6 6 6 8 8 16 7 7 10 3 3 6 1 1 8 6 6 6 18 18 19 8 8 13 1 1 12 2 2 4 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 13 9 14 23 23 24 25 25 9 11 15 11 15 15 8 16 17 16 17 17 10 12 12 6 10 10 8 9 9 18 19 20 19 20 20 13 21 21 12 22 22 4 5 5 92.1118 120.99 115.1209 120.1365 118.3774 114.5928 120.3244 112.7518 105.7251 111.5708 109.0471 111.3758 108.7874 110.1941 104.2173 111.8835 111.0977 111.5929 111.7159 106.4512 111.5773 134.9428 113.4798 132.4248 121.2999 106.2472 111.0461 136.8131 112.1375 112.5874 111.2236 111.3667 106.6839 107.3943 107.2951 111.6146 123.1651 125.2202 111.7474 120.7282 127.5243 126.5533 121.4333 112.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 13 13 10 10 9 9 4 4 3 3 23 23 24 24 25 25 9 9 9 11 11 11 15 15 15 7 7 11 11 15 15 7 7 7 9 9 9 15 15 15 6 6 16 16 17 17 7 7 12 12 7 7 10 10 3 3 6 6 8 8 21 21 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 142 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30707 LenC2= 5545 LenP2D= 18485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.30D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00187 0.00433 0.00906 0.01036 0.01287 0.01329 0.01378 0.01425 0.01652 0.01795 0.01995 0.02190 0.03704 0.03969 0.04334 0.04572 0.05066 0.05206 0.05440 0.05699 0.05773 0.06175 0.08256 0.08918 0.13598 0.14449 0.15601 0.15987 0.16004 0.16018 0.16096 0.16209 0.17007 0.19345 0.22186 0.22688 0.23098 0.24698 0.25113 0.25298 0.25909 0.26441 0.27400 0.29848 0.30456 0.32125 0.32230 0.32358 0.33089 0.33196 0.33725 0.34066 0.34150 0.34629 0.36052 0.36422 0.37282 0.39925 0.41254 0.42600 0.43036 0.44144 0.46033 0.46824 0.49733 0.52770 0.71010 0.97533 RFO step: Lambda=-2.76490547D-09. 1 2 0.00061010 0.00000054 0.00000448 0.00000446 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.37946 3.41584 2.37235 2.61927 2.49453 2.67823 1.94307 2.64519 1.92119 1.92357 2.97921 2.93700 2.93744 2.09780 2.86829 2.09007 2.09227 2.63378 2.71256 2.73599 2.08904 2.08753 2.08874 2.62929 2.06472 2.05807 1.55119 2.05424 2.08482 2.11170 2.08595 2.02948 2.17613 2.07578 1.83232 1.93954 1.91787 1.93607 1.93089 1.90646 1.81506 1.93476 1.94053 1.96941 1.93817 1.86747 1.92656 2.37529 1.98075 2.27169 2.15528 1.85619 1.96529 2.35020 1.96755 1.96625 1.91801 1.92917 1.87090 1.88801 1.88898 1.95906 2.17924 2.14489 1.96847 2.06758 2.24713 2.17723 2.14519 1.96070 0.00402 3.12547 -0.00440 3.13630 -3.12929 0.05335 0.04774 -3.10216 0.08675 -3.06676 -3.09528 0.03440 0.01381 -3.11612 -3.06267 0.09059 -0.20910 -2.33026 1.87789 1.88512 -0.23604 -2.31107 -2.28592 1.87611 -0.19893 -2.94458 0.20424 1.24208 -1.89229 -0.87653 2.27229 -3.02566 -0.94079 1.14303 -0.99421 1.09067 -3.10870 1.13868 -3.05962 -0.97580 0.14654 -3.03552 2.24446 -0.93760 -1.94205 1.15907 3.10820 -0.01787 -0.00280 -3.12886 -3.10084 0.04006 -0.00061 3.14029 -0.09564 3.02579 3.03933 -0.12242 0.00371 -3.13687 -3.13720 0.00541 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00005 0.00002 -0.00003 0.00002 -0.00001 0.00024 -0.00024 0.00000 0.00011 0.00062 0.00056 0.00110 0.00103 0.00013 0.00019 0.00143 0.00149 0.00008 0.00012 0.00013 0.00011 0.00014 0.00015 0.00010 0.00013 0.00014 0.00002 -0.00007 0.00001 -0.00008 0.00001 -0.00009 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00007 -0.00002 -0.00011 -0.00006 -0.00011 -0.00006 -0.00002 0.00002 -0.00005 -0.00001 0.00002 -0.00003 0.00007 0.00002 0.00000 -0.00005 0.00009 0.00003 -0.00005 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00005 -0.00005 0.00005 0.00008 0.00002 0.00000 0.00007 0.00001 -0.00009 0.00003 0.00035 0.00033 0.00040 0.00038 0.00019 0.00021 0.00019 0.00021 0.00000 -0.00004 -0.00004 -0.00002 -0.00006 -0.00006 -0.00004 -0.00008 -0.00008 0.00004 -0.00006 0.00005 -0.00005 0.00006 -0.00004 -0.00011 -0.00010 -0.00010 -0.00012 -0.00011 -0.00011 -0.00010 -0.00009 -0.00008 0.00005 0.00011 0.00008 0.00014 0.00009 0.00014 -0.00007 -0.00009 -0.00011 -0.00014 0.00008 0.00001 0.00013 0.00006 -0.00003 0.00000 0.00007 0.00010 -0.00009 -0.00007 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00007 0.00005 0.00004 -0.00001 0.00030 -0.00023 -0.00009 0.00013 0.00097 0.00089 0.00150 0.00141 0.00031 0.00040 0.00161 0.00170 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00006 0.00006 0.00006 0.00006 -0.00013 0.00006 -0.00013 0.00007 -0.00012 -0.00012 -0.00010 -0.00010 -0.00011 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00002 0.00008 -0.00002 0.00008 -0.00002 0.00008 -0.00009 -0.00007 -0.00017 -0.00015 0.00009 -0.00002 0.00020 0.00008 -0.00002 -0.00005 0.00015 0.00013 -0.00014 -0.00009 -0.00003 0.00002 3.37948 3.41586 2.37235 2.61925 2.49453 2.67824 1.94307 2.64519 1.92120 1.92357 2.97920 2.93701 2.93744 2.09780 2.86830 2.09007 2.09227 2.63378 2.71255 2.73598 2.08904 2.08753 2.08874 2.62929 2.06472 2.05807 1.55117 2.05423 2.08482 2.11171 2.08595 2.02947 2.17611 2.07575 1.83233 1.93954 1.91785 1.93606 1.93091 1.90644 1.81506 1.93475 1.94053 1.96941 1.93818 1.86747 1.92656 2.37530 1.98075 2.27168 2.15528 1.85620 1.96530 2.35019 1.96755 1.96625 1.91802 1.92915 1.87091 1.88802 1.88899 1.95906 2.17925 2.14487 1.96848 2.06758 2.24712 2.17722 2.14520 1.96070 0.00409 3.12552 -0.00436 3.13629 -3.12899 0.05312 0.04765 -3.10203 0.08772 -3.06587 -3.09378 0.03581 0.01412 -3.11573 -3.06105 0.09229 -0.20901 -2.33017 1.87799 1.88521 -0.23595 -2.31098 -2.28586 1.87616 -0.19886 -2.94452 0.20411 1.24214 -1.89242 -0.87646 2.27217 -3.02578 -0.94089 1.14293 -0.99432 1.09058 -3.10879 1.13860 -3.05970 -0.97588 0.14653 -3.03544 2.24443 -0.93753 -1.94207 1.15915 3.10811 -0.01794 -0.00297 -3.12901 -3.10075 0.04004 -0.00041 3.14037 -0.09567 3.02574 3.03948 -0.12229 0.00358 -3.13696 -3.13723 0.00543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.005255 0.000610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.975755e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 11 11 11 12 12 13 10 13 14 4 9 14 23 14 24 25 7 9 11 15 8 16 17 10 12 10 18 19 20 13 21 22 1.7883 1.8076 1.2554 1.3861 1.32 1.4173 1.0282 1.3998 1.0167 1.0179 1.5765 1.5542 1.5544 1.1101 1.5178 1.106 1.1072 1.3937 1.4354 1.4478 1.1055 1.1047 1.1053 1.3914 1.0926 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 10 4 3 3 14 14 14 24 7 7 7 9 9 11 6 6 6 8 8 16 7 7 10 3 3 6 1 1 8 6 6 6 18 18 19 8 8 13 1 1 12 2 2 4 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 13 9 14 23 23 24 25 25 9 11 15 11 15 15 8 16 17 16 17 17 10 12 12 6 10 10 8 9 9 18 19 20 19 20 20 13 21 21 12 22 22 4 5 5 88.8766 117.6993 119.4512 120.9914 119.5159 116.2807 124.6833 118.9336 104.984 111.1273 109.8857 110.9286 110.6317 109.2319 103.9951 110.8535 111.1841 112.8387 111.0491 106.9983 110.3837 136.0943 113.4888 130.158 123.4887 106.352 112.6028 134.6567 112.7322 112.658 109.8942 110.5334 107.1944 108.1753 108.2309 112.2458 124.8611 122.8931 112.7853 118.4636 128.7511 124.7463 122.9104 112.3397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 13 13 10 10 9 9 4 4 3 3 23 23 24 24 25 25 9 9 9 11 11 11 15 15 15 7 7 11 11 15 15 7 7 7 9 9 9 15 15 15 6 6 16 16 17 17 7 7 12 12 7 7 10 10 3 3 6 6 8 8 21 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 10 10 13 13 4 4 9 9 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 8 9 12 22 14 23 6 10 2 5 2 5 2 4 2 4 8 16 17 8 16 17 8 16 17 3 10 3 10 3 10 18 19 20 18 19 20 18 19 20 10 12 10 12 10 12 1 9 1 9 13 21 13 21 1 8 1 8 1 22 1 0.2303 179.0764 -0.2519 179.6967 -179.295 3.0568 2.7356 -177.7407 4.9704 -175.7122 -177.3463 1.971 0.7911 -178.5407 -175.4779 5.1902 -11.9806 -133.5139 107.5953 108.0094 -13.5239 -132.4147 -130.9736 107.4931 -11.3977 -168.7121 11.7018 71.1659 -108.4202 -50.2212 130.1928 -173.3578 -53.9031 65.491 -56.964 62.4907 -178.1153 65.2418 -175.3035 -55.9094 8.3962 -173.9224 128.598 -53.7207 -111.2713 66.41 178.0865 -1.0236 -0.1605 -179.2706 -177.665 2.2951 -0.0349 179.9252 -5.4799 173.3651 174.1407 -7.0143 0.2127 -179.7293 -179.7483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.18079999999992 AuxInfo=1/0/N:11,12,13,7,6,8,9,10,14,5,3,4,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:25SO1N2NNCCC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;;;s6;s7;s3s6;s1s8s9;s6;s8;s1s12;s2s4s5;s6;s7;s7;s11;s11;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.341953 0.000000 3.376200 2.758696 0.000000 4.752584 2.368132 1.377470 0.000000 6.895839 2.299299 3.625088 2.375283 0.000000 4.106815 5.192730 2.605710 3.052708 5.253399 0.000000 3.925938 6.471959 3.767300 4.513965 6.780133 1.568408 0.000000 2.558103 6.235265 3.570041 4.681292 7.039462 2.417885 1.494863 0.000000 2.942991 4.041845 1.298562 2.329309 4.693456 1.546956 2.483570 2.356207 0.000000 1.709623 4.960107 2.400353 3.674925 6.005137 2.401117 2.382805 1.385548 1.453883 0.000000 5.095090 5.611285 3.255497 3.290675 5.237038 1.523956 2.557314 3.506528 2.536544 3.483515 0.000000 2.584245 7.272699 4.744326 5.967351 8.316399 3.840438 2.699725 1.427770 3.649242 2.352582 4.846953 0.000000 1.741110 6.989367 4.756921 6.100283 8.369841 4.599086 3.790963 2.314890 3.938316 2.484684 5.613817 1.370586 0.000000 5.519164 1.208585 2.378212 1.440175 1.424796 4.461711 5.886694 5.913915 3.582086 4.767649 4.702268 7.108453 7.047652 0.000000 4.797493 5.192121 2.948883 3.100731 5.027920 1.113778 2.200128 3.162227 2.177927 3.143670 2.175960 4.538885 5.313013 4.396284 0.000000 4.588819 7.257356 4.526792 5.183075 7.418078 2.229796 1.104747 2.161152 3.272554 3.153873 2.570966 3.071027 4.258399 6.603017 2.953222 0.000000 4.573056 7.015715 4.443422 5.107421 7.255277 2.219556 1.104345 2.162368 3.224012 3.130285 3.310439 3.092506 4.267124 6.426886 2.329568 1.769480 0.000000 5.605688 5.048622 3.124940 2.720019 4.346189 2.191487 3.528826 4.371020 2.844924 4.066820 1.094778 5.747644 6.377343 4.019642 2.528719 3.658092 4.209071 0.000000 4.849532 5.881637 3.480295 3.719461 5.724460 2.178411 2.830054 3.463743 2.767245 3.423104 1.099795 4.649993 5.325292 5.082419 3.099059 2.603496 3.790065 1.760517 0.000000 5.964014 6.599950 4.295443 4.242571 6.009416 2.177819 2.799014 4.039636 3.498458 4.317778 1.096657 5.304394 6.253853 5.628905 2.551206 2.523586 3.324217 1.766075 1.768993 0.000000 3.634271 8.302108 5.724114 6.886632 9.241988 4.469548 3.078312 2.211621 4.557942 3.367039 5.394146 1.079795 2.179794 8.082808 5.107864 3.205409 3.245426 6.381972 5.205130 5.662051 0.000000 2.471000 7.795032 5.724388 7.087048 9.311619 5.673912 4.805726 3.357285 4.984532 3.532606 6.663791 2.198825 1.076528 7.956679 6.375506 5.200301 5.214191 7.431658 6.319797 7.285926 2.649188 0.000000 5.356514 3.216609 2.092588 1.028825 2.545784 2.748084 4.302433 4.793212 2.586372 4.034106 2.845458 6.171343 6.515550 2.130965 2.556835 4.916631 4.781860 2.161122 3.527371 3.629316 6.991636 7.550886 0.000000 7.559192 2.488241 4.424168 3.280254 1.016214 6.236817 7.747502 7.925309 5.576293 6.821389 6.222089 9.157181 9.111274 2.065881 6.019817 8.398661 8.227792 5.318750 6.654359 7.005705 10.113703 10.009479 3.553847 0.000000 7.279374 3.157445 3.932220 2.576805 1.008473 5.168131 6.732185 7.156665 4.845789 6.233542 4.879924 8.492127 8.665916 2.120847 4.969201 7.246080 7.236748 3.879708 5.373084 5.552797 9.367099 9.646925 2.468214 1.685939 0.000000 1.1138053 0.3559688 0.2773873 -10.02855 -9.94792 -9.92979 -9.92311 -9.92200 -9.91264 -9.90994 -9.90634 -9.90047 -7.71876 -5.74042 -5.73488 -5.73033 -0.98764 -0.92781 -0.83942 -0.82990 -0.78080 -0.74515 -0.68668 -0.67760 -0.62061 -0.60088 -0.56128 -0.53980 -0.52700 -0.50441 -0.48298 -0.46166 -0.44308 -0.43477 -0.40932 -0.40007 -0.38937 -0.37502 -0.36372 -0.35958 -0.34949 -0.34431 -0.34001 -0.32942 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41.53798 191.78974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11451 -18.73535 -14.05733 -14.02704 -14.01462 -10.02855 -9.94792 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4.794253 5.971735 8.306486 3.868279 2.739299 1.435427 3.661868 2.365948 4.757011 0.000000 1.807587 7.267774 4.825763 6.150703 8.450068 4.642220 3.848724 2.347028 3.965413 2.517689 5.522077 1.391362 0.000000 5.695885 1.255392 2.421052 1.417257 1.399773 4.384143 5.839197 5.971838 3.611746 4.859020 4.652040 7.206919 7.214431 0.000000 4.969247 5.221694 2.928677 2.893393 4.704249 1.110107 2.215483 3.265432 2.205385 3.226260 2.187550 4.669732 5.469606 4.244867 0.000000 4.750867 7.335890 4.605468 5.168472 7.264680 2.224892 1.106018 2.197787 3.329556 3.213217 2.580709 3.117269 4.345359 6.579971 2.884276 0.000000 4.628312 7.041052 4.349243 4.901279 6.952607 2.229984 1.107181 2.176429 3.148646 3.085219 3.409289 3.152151 4.315291 6.281621 2.363263 1.779076 0.000000 5.466013 4.845779 3.114968 2.815992 4.310855 2.227614 3.560695 4.286809 2.821680 3.940957 1.105474 5.624428 6.223345 3.919695 2.597542 3.678070 4.328639 0.000000 4.724146 5.915996 3.639235 3.981149 5.882910 2.192071 2.772097 3.275199 2.823299 3.291770 1.104673 4.395633 5.085666 5.210930 3.101522 2.567326 3.790257 1.778870 0.000000 5.990756 6.457513 4.315997 4.216415 5.785023 2.200737 2.876282 4.047604 3.524022 4.300370 1.105313 5.300022 6.245444 5.474573 2.505928 2.562470 3.507531 1.790550 1.790530 0.000000 3.726235 8.541018 5.796659 6.906943 9.230708 4.535332 3.157618 2.246582 4.599524 3.401498 5.343806 1.092601 2.186510 8.189504 5.274354 3.267587 3.382703 6.309963 4.966805 5.704555 0.000000 2.515941 8.099705 5.800947 7.153165 9.423730 5.729835 4.881443 3.404316 5.020908 3.576124 6.571845 2.240306 1.089084 8.149675 6.552027 5.304480 5.289202 7.268499 6.070147 7.282452 2.667297 0.000000 5.395806 3.267232 2.108575 1.028229 2.488506 2.603107 4.146984 4.714712 2.545946 3.992485 2.875857 6.110119 6.508614 2.121736 2.280387 4.785906 4.540259 2.314030 3.713434 3.531633 6.944608 7.560633 0.000000 7.751906 2.536038 4.460189 3.262511 1.016650 6.074964 7.599570 7.925055 5.572110 6.885520 6.137089 9.210911 9.270317 2.062313 5.715849 8.269067 7.949307 5.236685 6.808050 6.755656 10.161489 10.209214 3.501608 0.000000 7.380054 3.263688 3.943954 2.563658 1.017908 4.848001 6.379771 6.980637 4.745832 6.170961 4.879456 8.360658 8.667660 2.148740 4.324381 6.973953 6.653671 4.043395 5.723644 5.324926 9.211106 9.688044 2.282666 1.752437 0.000000 1.1202816 0.3449076 0.2737342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30707 LenC2= 5535 LenP2D= 18446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.03D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -985.838286180499 -985.721997118615 0.116289061884 -986.083264459729 -0.361267341114 -986.098598539255 -0.015334079526 -986.207158721243 -0.108560181988 -986.214129698224 -0.006970976981 -986.214779005093 -0.000649306868 -986.214941649480 -0.000162644387 -986.214973449477 -0.000031799997 -986.215058964534 -0.000085515058 -986.215058919549 0.000000044985 -986.215059156153 -0.000000236604 -986.215059202856 -0.000000046703 -986.215059221378 -0.000000018522 -986.215059223057 -0.000000001680 -986.215059223138 -0.000000000081 -986.215059223131 0.000000000007 -986.215059223140 -0.000000000009 -986.215059223 18 9.831197719694e+02 -4.232051100109e+03 1.305488094633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66314796e-01 -2.44155966e+00 1.42496327e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019928601 0.054559042 0.010307070 -0.008592184 0.063510643 -0.004593212 0.008139911 0.012288233 0.007745365 0.009449177 0.004725957 -0.010700933 -0.008188979 0.003297556 0.004822258 0.000943295 0.001089957 -0.006812204 0.000080758 -0.005927545 -0.003915437 -0.007372498 -0.004405930 -0.000951695 -0.018971571 0.000849071 -0.003194451 0.007364757 -0.029747676 -0.005487805 0.003164528 -0.006771390 0.007500545 0.001384171 -0.019911942 -0.003539750 -0.016541575 0.003283122 0.000080127 0.015587289 -0.065731446 0.004625299 0.000216253 -0.000521815 0.002550356 0.001713967 -0.001820130 0.001245423 -0.000418797 -0.001027869 -0.001518185 0.007001344 -0.000261482 0.001303090 -0.002258514 0.002022243 0.002370103 -0.001371467 -0.005415652 -0.001701068 -0.008738045 -0.001896255 -0.000654063 -0.004356834 0.007246119 0.001205030 0.003476651 -0.001536785 0.000996836 0.001245821 0.005995287 -0.005109275 -0.002886058 -0.013891314 0.003426575 0.065731446 0.014460348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -986.230138647153 -986.230319064550 -0.000180417397 -986.230319500313 -0.000000435763 -986.230296722961 0.000022777352 -986.230293427240 0.000003295721 -986.230297208117 -0.000003780877 -986.230297203866 0.000000004252 -986.230297274412 -0.000000070547 -986.230297279294 -0.000000004882 -986.230297279341 -0.000000000047 -986.230297279370 -0.000000000029 -986.230297279391 -0.000000000020 -986.230297279 12 9.824160227824e+02 -4.212306054224e+03 1.296042578147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.118635 -18.724370 -14.058671 -14.033967 -14.020710 -10.027881 -9.950175 -9.935398 -9.932676 -9.931811 -9.919405 -9.919117 -9.915551 -9.905106 -7.719588 -5.741485 -5.736777 -5.731093 -0.965460 -0.915910 -0.834589 -0.821057 -0.772887 -0.742399 -0.681866 -0.673616 -0.622646 -0.599648 -0.565690 -0.539218 -0.528624 -0.510985 -0.485596 -0.461937 -0.447651 -0.431020 -0.411074 -0.398415 -0.384278 -0.374837 -0.362056 -0.349366 -0.343074 -0.340396 -0.336381 -0.331315 -0.310469 -0.305812 -0.304622 -0.242692 -0.226987 -0.224689 -0.224352 -0.207018 -0.179755 -0.075849 -0.009278 0.005962 0.017265 0.018578 0.034465 0.042805 0.068067 0.091614 0.094795 0.098752 0.102912 0.121220 0.129494 0.138605 0.143382 0.148614 0.157479 0.167900 0.171016 0.177368 0.191748 0.217447 0.230335 0.238812 0.251471 0.261896 0.266391 0.282361 0.290268 0.290854 0.301535 0.307371 0.311947 0.319240 0.327022 0.336412 0.357747 0.364435 0.378925 0.382086 0.392410 0.401661 0.415506 0.417648 0.430475 0.443007 0.456086 0.466776 0.476060 0.483120 0.490359 0.499420 0.517006 0.521332 0.551465 0.567055 0.585545 0.591877 0.602849 0.611793 0.620613 0.629686 0.657279 0.662025 0.676755 0.706712 0.732664 0.771843 0.793884 0.807408 0.848296 0.874199 0.885406 0.891673 0.911388 0.933882 0.946347 0.962748 0.984865 0.997291 1.030115 1.048051 1.066705 1.079383 1.119726 1.138615 1.152173 1.172541 1.209799 1.274899 1.310219 1.335405 1.356877 1.448804 1.521337 1.659427 5.092159 5.122199 5.226828 7.489157 22.341494 22.350488 22.485484 22.550156 22.575343 22.630564 22.666029 22.698911 22.757424 31.425419 31.441701 31.548200 41.548142 191.757042 121.095945 29.117782 22.046017 22.046470 22.046731 15.961279 15.954075 15.958900 15.955913 15.951501 15.957180 15.954244 15.955547 15.957030 18.392978 17.455221 17.460921 17.471098 2.229293 2.298546 2.051691 1.676875 1.810731 1.752891 1.731300 1.735468 1.714821 1.608950 1.673140 1.527551 1.493243 1.494070 1.483357 1.485399 1.656838 1.006437 1.207112 1.282921 1.304224 1.519884 1.217634 2.057813 1.705235 1.388377 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-0.33675 2.07600 0.22014 0.50426 0.05160 0.58756 -1.06541 0.05527 -0.88645 -0.72134 0.00719 -0.12005 -0.01944 0.21037 0.03506 0.41104 0.06769 0.14650 0.04582 0.26516 0.17141 -0.51501 -0.20472 -0.14236 -0.52656 0.16523 0.45658 -0.07522 -0.00098 0.01380 0.00708 -0.00219 0.00871 -0.00570 -0.00181 0.00565 -0.00621 -0.00498 0.00416 0.00358 -0.00698 -0.01656 -0.01744 0.03004 -0.00357 -0.00042 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74107 1.22729 0.97861 1.00619 1.09952 0.85146 1.79136 1.79719 1.80626 0.21122 0.21041 0.20944 0.61745 0.69204 0.80150 0.33255 0.48509 0.82230 1.13253 0.85919 0.97756 0.84010 1.29501 1.02144 1.06376 0.44775 0.22655 0.38238 1.15990 0.83006 0.90226 0.78321 0.84432 1.12491 0.89449 -0.05259 0.21227 0.26441 1.15916 0.83119 0.83085 0.70138 0.92542 0.96854 1.20296 0.12763 0.16697 0.48155 1.15909 0.83139 0.82013 0.72180 0.96674 0.98652 1.19699 0.22748 0.20358 0.54001 1.17435 0.81409 0.72108 0.60770 0.86726 0.85389 0.88575 0.11666 0.06285 0.10866 1.17427 0.81416 0.72158 0.68182 0.84542 0.89312 0.93188 0.11556 0.15773 0.22728 1.17439 0.81401 0.75748 0.35016 0.90877 0.88817 0.79269 -0.13745 -0.19029 0.18454 1.17437 0.81397 0.76374 0.33023 0.88763 0.87811 0.81025 -0.09272 0.03712 0.19243 1.17435 0.81377 0.73253 0.76933 0.93382 0.83536 0.83931 0.13585 0.02177 0.29423 1.17426 0.81432 0.72464 0.70055 0.92216 0.90453 0.87441 0.23952 0.20646 0.14917 1.17436 0.81416 0.75082 0.49673 0.93113 0.89392 0.80071 0.14865 0.04207 0.23132 1.17446 0.81416 0.75697 0.64038 0.84733 0.91632 0.81701 0.13554 0.10832 0.30291 1.17451 0.81458 0.79858 0.10120 0.84173 0.86092 0.78477 0.13425 0.05139 0.14547 0.51528 0.26371 0.51129 0.25590 0.51132 0.25050 0.51172 0.27338 0.50830 0.24560 0.51055 0.26496 0.51170 0.23383 0.50765 0.23101 0.49803 0.22055 0.48732 0.16791 0.49466 0.20726 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O N N N C C C C C C C C C H H H H H H H H H H H 0.319049 -0.246264 0.036756 -0.395679 -0.653726 -0.212286 -0.562808 0.457529 0.204879 -0.550318 -0.710008 -0.283881 -0.513399 0.292602 0.221015 0.232808 0.238185 0.214903 0.246094 0.224490 0.254464 0.261338 0.281416 0.344765 0.298077 0.00000 -3.14484693e-01 -2.78305276e+00 -5.84672781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7993 -7.0738 -1.4861 7.2723 -70.1024 -90.3465 -91.9429 -17.1707 -4.9342 1.6130 14.0282 -6.2159 -7.8123 -17.1707 -4.9342 1.6130 77.9067 -44.5426 -12.6270 -19.2008 -53.5369 -26.2762 14.7001 -12.1587 -6.8183 -1.6331 -2817.8931 -1196.7752 -208.7358 -173.7454 -61.8085 -18.5285 -7.4970 50.1439 -9.1972 -815.4294 -694.6155 -235.6949 23.1994 -7.7059 29.1741 0 -986.2302973 5.389E-9 5.909E-6 10.4296395,-4.6213756,-5.8082639,-12.7660316,-3.6684775,1.1992079 C01 [X(C9H11N3O1S1)] -0.3144847 -2.7830528 -0.5846728 @ 0.000004358 0.000015841 -0.000000107 -0.000003101 0.000006987 0.000000209 0.000003055 0.000000631 -0.000005447 -0.000016353 -0.000001329 -0.000001826 -0.000004176 -0.000000965 -0.000003917 -0.000002892 0.000000071 -0.000009057 0.000005863 -0.000006376 0.000000780 -0.000010378 0.000008106 -0.000010964 -0.000004810 0.000007001 0.000018314 0.000002831 -0.000015374 -0.000003703 0.000002315 0.000001080 0.000008138 0.000011800 -0.000008074 0.000010806 -0.000005603 -0.000005722 -0.000008827 0.000006951 -0.000000019 0.000006344 0.000000279 -0.000005123 0.000001891 0.000001788 -0.000000180 -0.000000788 0.000001795 -0.000002011 -0.000001841 -0.000001640 0.000001253 -0.000002096 -0.000000185 0.000000852 -0.000000700 -0.000000427 0.000002445 -0.000000291 -0.000000845 0.000000672 -0.000000482 0.000000403 -0.000002835 -0.000005140 0.000004359 -0.000000779 0.000003729 0.000006383 0.000002538 0.000002224 -0.000001769 0.000001309 0.000002752 198.18079999999992 AuxInfo=1/0/N:11,12,13,7,6,8,9,10,14,5,3,4,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:25SO1N2NNCCC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;;;s6;s7;s3s6;s1s8s9;s6;s8;s1s12;s2s4s5;s6;s7;s7;s11;s11;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000262056 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H11N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.18079999999992 0 1 AuxInfo=1/0/N:11,12,13,7,6,8,9,10,14,5,3,4,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:25SO1N2NNCCC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;;;s6;s7;s3s6;s1s8s9;s6;s8;s1s12;s2s4s5;s6;s7;s7;s11;s11;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6688.inp" -scrdir="/scratch/" chk=000262056-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000024 0.012778 0.004650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.638368e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.6171458445 170 392 170 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.18079999999992 AuxInfo=1/0/N:11,12,13,7,6,8,9,10,14,5,3,4,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:25SO1N2NNCCC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;;;s6;s7;s3s6;s1s8s9;s6;s8;s1s12;s2s4s5;s6;s7;s7;s11;s11;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.587278 0.000000 3.439261 2.821379 0.000000 4.823953 2.369120 1.386056 0.000000 7.015068 2.333433 3.629145 2.340104 0.000000 4.182217 5.211016 2.608488 2.967448 5.072798 0.000000 4.031887 6.550776 3.776782 4.431446 6.602471 1.576529 0.000000 2.656416 6.410174 3.611901 4.666170 6.988586 2.438579 1.517835 0.000000 2.988979 4.136628 1.320048 2.316171 4.653658 1.554195 2.483542 2.366056 0.000000 1.788333 5.143298 2.438815 3.682485 6.012716 2.403903 2.391646 1.393736 1.447825 0.000000 5.052116 5.532753 3.308477 3.365549 5.167933 1.554428 2.582303 3.444021 2.560801 3.412958 0.000000 2.674187 7.496626 4.794254 5.971735 8.306486 3.868279 2.739299 1.435427 3.661868 2.365948 4.757010 0.000000 1.807587 7.267774 4.825763 6.150703 8.450068 4.642220 3.848725 2.347028 3.965413 2.517688 5.522077 1.391362 0.000000 5.695885 1.255392 2.421052 1.417258 1.399773 4.384143 5.839198 5.971839 3.611747 4.859021 4.652040 7.206920 7.214431 0.000000 4.969247 5.221694 2.928678 2.893393 4.704250 1.110107 2.215483 3.265433 2.205386 3.226260 2.187550 4.669732 5.469606 4.244867 0.000000 4.750867 7.335890 4.605469 5.168472 7.264680 2.224892 1.106019 2.197788 3.329557 3.213217 2.580708 3.117269 4.345359 6.579971 2.884276 0.000000 4.628311 7.041052 4.349243 4.901279 6.952607 2.229983 1.107180 2.176429 3.148646 3.085219 3.409289 3.152151 4.315291 6.281621 2.363262 1.779076 0.000000 5.466014 4.845779 3.114969 2.815992 4.310855 2.227615 3.560696 4.286810 2.821680 3.940958 1.105475 5.624429 6.223345 3.919696 2.597544 3.678071 4.328640 0.000000 4.724146 5.915995 3.639235 3.981148 5.882911 2.192071 2.772097 3.275200 2.823299 3.291770 1.104673 4.395632 5.085666 5.210930 3.101522 2.567326 3.790257 1.778870 0.000000 5.990756 6.457513 4.315998 4.216415 5.785024 2.200737 2.876282 4.047604 3.524022 4.300370 1.105313 5.300021 6.245444 5.474573 2.505929 2.562470 3.507531 1.790551 1.790530 0.000000 3.726234 8.541018 5.796660 6.906943 9.230709 4.535331 3.157618 2.246582 4.599524 3.401498 5.343805 1.092601 2.186510 8.189504 5.274354 3.267588 3.382703 6.309963 4.966805 5.704555 0.000000 2.515940 8.099705 5.800947 7.153165 9.423730 5.729835 4.881443 3.404315 5.020907 3.576124 6.571844 2.240306 1.089084 8.149675 6.552027 5.304480 5.289202 7.268500 6.070147 7.282452 2.667297 0.000000 5.395806 3.267231 2.108575 1.028229 2.488507 2.603108 4.146984 4.714713 2.545947 3.992486 2.875858 6.110119 6.508614 2.121736 2.280387 4.785907 4.540259 2.314030 3.713433 3.531634 6.944608 7.560633 0.000000 7.751905 2.536037 4.460188 3.262511 1.016650 6.074964 7.599570 7.925055 5.572110 6.885520 6.137090 9.210911 9.270317 2.062313 5.715849 8.269067 7.949307 5.236685 6.808050 6.755656 10.161488 10.209213 3.501608 0.000000 7.380054 3.263688 3.943954 2.563658 1.017908 4.848002 6.379771 6.980638 4.745832 6.170961 4.879456 8.360658 8.667660 2.148740 4.324381 6.973953 6.653671 4.043395 5.723644 5.324927 9.211106 9.688044 2.282666 1.752437 0.000000 C9H11N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.18079999999992 AuxInfo=1/0/N:11,12,13,7,6,8,9,10,14,5,3,4,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:25SO1N2NNCCC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;;;s6;s7;s3s6;s1s8s9;s6;s8;s1s12;s2s4s5;s6;s7;s7;s11;s11;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1202817 0.3449076 0.2737342 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30707 LenC2= 5535 LenP2D= 18446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.03D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -985.859931626112 -985.660718078972 0.199213547140 -986.088290205707 -0.427572126735 -986.132203520851 -0.043913315144 -986.209205243816 -0.077001722964 -986.228256176575 -0.019050932759 -986.230212275586 -0.001956099011 -986.230315906967 -0.000103631381 -986.230338934886 -0.000023027919 -986.230341568087 -0.000002633201 -986.230293973554 0.000047594533 -986.230293909388 0.000000064167 -986.230293944525 -0.000000035137 -986.230294171376 -0.000000226851 -986.230294191307 -0.000000019932 -986.230294191821 -0.000000000514 -986.230294191908 -0.000000000087 -986.230294191910 -0.000000000001 -986.230294192 18 9.824159945101e+02 -4.212306091988e+03 1.296042657441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147926. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.11D-15 1.28D-09 XBig12= 8.09D+02 2.57D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.11D-15 1.28D-09 XBig12= 3.16D+02 4.95D+00. 75 vectors produced by pass 2 Test12= 8.11D-15 1.28D-09 XBig12= 6.95D-01 8.52D-02. 75 vectors produced by pass 3 Test12= 8.11D-15 1.28D-09 XBig12= 5.46D-04 2.39D-03. 55 vectors produced by pass 4 Test12= 8.11D-15 1.28D-09 XBig12= 9.89D-08 2.95D-05. 11 vectors produced by pass 5 Test12= 8.11D-15 1.28D-09 XBig12= 9.36D-12 2.78D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.28D-09 XBig12= 1.46D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 368 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.624 -1.242 145.746 -0.885 -9.557 71.233 486.783 25.269 304.737 -5.181 -35.189 113.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1098.400S Thu Mar 8 00:19:04 2018 -88.11863 -18.72437 -14.05867 -14.03396 -14.02071 -10.02788 -9.95017 -9.93540 -9.93267 -9.93181 -9.91941 -9.91912 -9.91555 -9.90511 -7.71958 -5.74148 -5.73678 -5.73109 -0.96546 -0.91591 -0.83459 -0.82106 -0.77289 -0.74240 -0.68187 -0.67362 -0.62265 -0.59965 -0.56569 -0.53922 -0.52862 -0.51099 -0.48560 -0.46194 -0.44765 -0.43102 -0.41107 -0.39841 -0.38428 -0.37484 -0.36205 -0.34936 -0.34307 -0.34039 -0.33638 -0.33131 -0.31047 -0.30581 -0.30462 -0.24269 -0.22698 -0.22469 -0.22435 -0.20702 -0.17975 -0.07585 -0.00928 0.00596 0.01727 0.01858 0.03446 0.04281 0.06807 0.09162 0.09480 0.09876 0.10291 0.12122 0.12949 0.13861 0.14338 0.14861 0.15748 0.16790 0.17102 0.17737 0.19175 0.21745 0.23034 0.23882 0.25148 0.26190 0.26640 0.28236 0.29027 0.29085 0.30153 0.30737 0.31195 0.31925 0.32702 0.33642 0.35775 0.36445 0.37893 0.38209 0.39241 0.40166 0.41551 0.41764 0.43047 0.44299 0.45608 0.46679 0.47606 0.48311 0.49037 0.49943 0.51700 0.52134 0.55147 0.56706 0.58554 0.59188 0.60285 0.61180 0.62062 0.62968 0.65731 0.66200 0.67676 0.70670 0.73267 0.77185 0.79388 0.80740 0.84830 0.87419 0.88541 0.89167 0.91138 0.93388 0.94635 0.96275 0.98487 0.99729 1.03014 1.04805 1.06671 1.07939 1.11972 1.13863 1.15217 1.17255 1.20983 1.27490 1.31022 1.33540 1.35689 1.44880 1.52134 1.65945 5.09216 5.12220 5.22684 7.48915 22.34149 22.35049 22.48549 22.55016 22.57534 22.63056 22.66603 22.69891 22.75743 31.42542 31.44170 31.54821 41.54814 191.75704 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O N N N C C C C C C C C C H H H H H H H H H H H 0.319027 -0.246268 0.036737 -0.395698 -0.653737 -0.212414 -0.562807 0.457524 0.204929 -0.550262 -0.709981 -0.283915 -0.513356 0.292625 0.221034 0.232813 0.238196 0.214906 0.246100 0.224495 0.254466 0.261329 0.281414 0.344762 0.298082 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O N N N C C C C C C C C C 0.319027 -0.246268 0.036737 -0.114283 -0.010893 0.008619 -0.091798 0.457524 0.204929 -0.550262 -0.024480 -0.029449 -0.252027 0.292625 0.00000 1.85851708e-01 2.80662605e+00 -5.23876469e-01 2.39624369e+02 -1.24224661e+00 1.45746312e+02 -8.84536438e-01 -9.55650172e+00 7.12331682e+01 -0.0025 -0.0014 -0.0012 1.7233 5.9106 9.2285 27.3512 62.7130 67.0331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3355 62.6578 67.0168 81.4789 141.5438 193.9446 201.4295 213.3876 230.5488 246.3300 280.6735 350.2224 360.6731 415.2365 465.3503 483.5283 500.1992 520.8232 529.4750 567.5204 585.3091 602.8558 656.8572 683.4302 706.9208 717.1564 731.1076 781.9698 840.2211 878.7378 902.8804 918.9997 947.4330 987.0289 1040.1422 1043.4942 1069.5062 1090.0286 1097.6829 1113.9860 1185.1909 1205.5097 1231.1631 1284.3355 1288.9427 1292.3591 1342.4976 1385.7960 1394.6025 1459.6331 1466.8969 1472.9342 1481.4978 1496.2602 1535.4485 1601.6218 1604.9422 1682.6695 2966.2263 2981.3002 2988.4072 3036.7268 3075.3866 3084.3641 3174.0440 3232.4521 3412.5968 3538.0139 3696.2362 4.4006 4.3966 4.5161 4.1790 5.0194 3.0288 2.1928 4.9973 1.2668 2.2957 2.8559 3.4466 2.4936 4.4365 2.2323 1.4530 4.4882 1.5959 3.0557 4.0188 5.6064 4.5264 4.5198 3.8074 6.2937 1.5707 5.9671 4.8475 2.9588 1.3437 2.3173 1.6376 2.7320 3.0462 2.3263 2.2202 2.0494 1.5047 1.4388 3.5012 1.3094 1.3910 1.6598 1.4478 2.4860 1.4564 4.8489 4.9459 1.1979 1.2766 3.4553 1.0532 1.1012 1.8609 5.4252 2.6665 1.8641 5.4070 1.0811 1.0359 1.0633 1.1021 1.0997 1.1004 1.0922 1.0992 1.0751 1.0459 1.1034 0.0019 0.0102 0.0120 0.0163 0.0592 0.0671 0.0524 0.1341 0.0397 0.0821 0.1326 0.2491 0.1911 0.4507 0.2848 0.2002 0.6616 0.2551 0.5047 0.7626 1.1316 0.9692 1.1490 1.0478 1.8531 0.4760 1.8792 1.7464 1.2307 0.6113 1.1130 0.8148 1.4449 1.7485 1.4829 1.4244 1.3811 1.0534 1.0214 2.5599 1.0837 1.1910 1.4823 1.4070 2.4334 1.4332 5.1490 5.5962 1.3727 1.6025 4.3806 1.3462 1.4240 2.4546 7.5359 4.0301 2.8291 9.0200 5.6044 5.4248 5.5948 5.9878 6.1283 6.1679 6.4832 6.7670 7.3767 7.7136 8.8819 17.2645 1.9937 2.2638 4.0765 0.2213 2.2094 1.1116 1.7336 0.9546 3.1734 16.4024 34.9646 7.2939 5.2271 114.1271 172.8419 12.7589 72.2809 19.4105 10.5057 1.5877 4.2571 15.5839 14.2653 5.0206 64.3559 8.9502 14.4430 7.5163 1.6001 5.0613 5.7985 15.8137 3.5923 40.6077 0.5752 5.0739 4.4999 14.8259 204.3862 1.9290 5.1066 2.2844 7.5582 493.6555 49.4812 5.3220 2.3063 17.2256 2.2895 48.8659 6.2446 20.6747 416.2212 32.5694 64.7927 89.1195 312.2690 18.8355 25.2769 52.4369 20.4521 26.0905 24.7225 8.8945 0.1732 9.3018 56.8284 45.7912 16 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.08 -0.02 0.08 0.36 0.00 0.00 -0.04 0.00 0.00 -0.06 0.02 -0.04 -0.26 0.00 0.00 0.04 0.01 0.02 0.08 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.04 0.05 0.00 0.01 0.02 0.00 0.00 -0.03 0.00 0.01 0.03 0.02 0.03 0.04 -0.01 -0.01 0.13 0.03 0.07 0.10 -0.04 -0.05 0.02 -0.05 -0.07 0.06 -0.03 -0.04 0.09 0.01 0.02 0.06 0.00 0.00 -0.05 0.00 0.00 -0.05 0.01 -0.01 -0.14 0.06 -0.19 -0.80 -0.04 -0.02 -0.11 0.06 0.00 0.08 0.01 0.01 -0.14 0.01 0.00 -0.12 -0.02 -0.01 0.22 0.03 0.02 -0.09 0.07 0.03 0.11 0.03 0.01 0.08 0.01 0.01 -0.12 0.00 0.00 -0.07 -0.14 0.02 -0.14 0.03 -0.01 0.20 -0.01 -0.02 0.12 0.02 0.00 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